1-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 591464
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CN1CCCC1=O
• InChI: InChI=1S/C24H35N3O2/c1-19(2)21-8-6-20(7-9-21)15-25-12-4-10-24(17-25)11-14-27(18-24)23(29)16-26-13-3-5-22(26)28/h6-9,19H,3-5,10-18H2,1-2H3
• InChIKey: MIENLOUKRRFJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.473078
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8746973
• LogD (pH = 7.4): 0.75745445
• Log P: 2.2797241
• Molar Refractivity: 116.4398 cm^3
• Polarizability: 45.15305 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -2.25
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4